CID 157086640

C142H106Ir3N12O2Pt-2 — CID 157086640

IUPAC—
SMILESCC1(C)c2cc3c([c-]c2-c2ncccc21)-c1ncccc1C3(C)C.CC1(C)c2ccc[c-]c2-c2nc3c(cc21)C(C)(C)c1ccc[c-]c1-3.Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O.[Ir+3].[Ir+3].[Ir].[Pt].[c-]1c2c(ccc3cccnc32)cc2ccc3cccnc3c12.[c-]1cccc2ccc3cc4ccc5ccc[c-]c5c4nc3c12.[c-]1ccccc1-c1ccc2ccc3ccc[c-]c3c2n1.c1ccc(-c2ccc3ccc4cccnc4c3n2)nc1
InChIInChI=1S/C23H19N.C22H19N2.C21H11N.C20H24N2O2.C20H11N2.C19H11N.C17H11N3.3Ir.Pt/c1-22(2)16-11-7-5-9-14(16)20-18(22)13-19-21(24-20)15-10-6-8-12-17(15)23(19,3)4;1-21(2)15-7-5-9-23-19(15)13-11-14-18(12-17(13)21)22(3,4)16-8-6-10-24-20(14)16;1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24;1-3-13-5-7-15-11-16-8-6-14-4-2-10-22-20(14)18(16)12-17(15)19(13)21-9-1;1-2-7-15(8-3-1)18-13-12-16-11-10-14-6-4-5-9-17(14)19(16)20-18;1-2-10-18-14(5-1)15-9-8-13-7-6-12-4-3-11-19-16(12)17(13)20-15;;;;/h5-8,11-13H,1-4H3;5-10,12H,1-4H3;1-6,9-13H;3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2;1-11H;1-7,10-13H;1-11H;;;;/q-2;-1;-2;;-1;-2;;;2*+3;/b;;;21-15+,22-16+;;;;;;;
InChIKeyIXMKJHURVNFMSQ-AXRSPSHESA-N
MW2784.22 g/mol
LogP33.05
Rot. Bonds11

About CID 157086640

CID 157086640 (PubChem CID 157086640) has the molecular formula C142H106Ir3N12O2Pt-2 and a molecular weight of 2784.22 g/mol.

Molecular Properties

Compound NameCID 157086640
PubChem CID157086640
Molecular FormulaC142H106Ir3N12O2Pt-2
Molecular Weight2784.22 g/mol
Exact Mass2784.71
IUPAC Name—
SMILESCC1(C)c2cc3c([c-]c2-c2ncccc21)-c1ncccc1C3(C)C.CC1(C)c2ccc[c-]c2-c2nc3c(cc21)C(C)(C)c1ccc[c-]c1-3.Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O.[Ir+3].[Ir+3].[Ir].[Pt].[c-]1c2c(ccc3cccnc32)cc2ccc3cccnc3c12.[c-]1cccc2ccc3cc4ccc5ccc[c-]c5c4nc3c12.[c-]1ccccc1-c1ccc2ccc3ccc[c-]c3c2n1.c1ccc(-c2ccc3ccc4cccnc4c3n2)nc1
InChIInChI=1S/C23H19N.C22H19N2.C21H11N.C20H24N2O2.C20H11N2.C19H11N.C17H11N3.3Ir.Pt/c1-22(2)16-11-7-5-9-14(16)20-18(22)13-19-21(24-20)15-10-6-8-12-17(15)23(19,3)4;1-21(2)15-7-5-9-23-19(15)13-11-14-18(12-17(13)21)22(3,4)16-8-6-10-24-20(14)16;1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24;1-3-13-5-7-15-11-16-8-6-14-4-2-10-22-20(14)18(16)12-17(15)19(13)21-9-1;1-2-7-15(8-3-1)18-13-12-16-11-10-14-6-4-5-9-17(14)19(16)20-18;1-2-10-18-14(5-1)15-9-8-13-7-6-12-4-3-11-19-16(12)17(13)20-15;;;;/h5-8,11-13H,1-4H3;5-10,12H,1-4H3;1-6,9-13H;3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2;1-11H;1-7,10-13H;1-11H;;;;/q-2;-1;-2;;-1;-2;;;2*+3;/b;;;21-15+,22-16+;;;;;;;
InChIKeyIXMKJHURVNFMSQ-AXRSPSHESA-N
XLogP33.05
TPSA194.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002784.22
LogP ≤ 533.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157086640?
The IUPAC name of CID 157086640 (CID 157086640) is not available.
What is the SMILES notation for CID 157086640?
The canonical SMILES for CID 157086640 is CC1(C)c2cc3c([c-]c2-c2ncccc21)-c1ncccc1C3(C)C.CC1(C)c2ccc[c-]c2-c2nc3c(cc21)C(C)(C)c1ccc[c-]c1-3.Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O.[Ir+3].[Ir+3].[Ir].[Pt].[c-]1c2c(ccc3cccnc32)cc2ccc3cccnc3c12.[c-]1cccc2ccc3cc4ccc5ccc[c-]c5c4nc3c12.[c-]1ccccc1-c1ccc2ccc3ccc[c-]c3c2n1.c1ccc(-c2ccc3ccc4cccnc4c3n2)nc1.
What is the InChIKey of CID 157086640?
The InChIKey is IXMKJHURVNFMSQ-AXRSPSHESA-N. The full InChI is InChI=1S/C23H19N.C22H19N2.C21H11N.C20H24N2O2.C20H11N2.C19H11N.C17H11N3.3Ir.Pt/c1-22(2)16-11-7-5-9-14(16)20-18(22)13-19-21(24-20)15-10-6-8-12-17(15)23(19,3)4;1-21(2)15-7-5-9-23-19(15)13-11-14-18(12-17(13)21)22(3,4)16-8-6-10-24-20(14)16;1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24;1-3-13-5-7-15-11-16-8-6-14-4-2-10-22-20(14)18(16)12-17(15)19(13)21-9-1;1-2-7-15(8-3-1)18-13-12-16-11-10-14-6-4-5-9-17(14)19(16)20-18;1-2-10-18-14(5-1)15-9-8-13-7-6-12-4-3-11-19-16(12)17(13)20-15;;;;/h5-8,11-13H,1-4H3;5-10,12H,1-4H3;1-6,9-13H;3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2;1-11H;1-7,10-13H;1-11H;;;;/q-2;-1;-2;;-1;-2;;;2*+3;/b;;;21-15+,22-16+;;;;;;;.
What are the key properties of CID 157086640?
CID 157086640 has a molecular weight of 2784.22 g/mol, XLogP of 33.05, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157086640 is sourced from PubChem (CID 157086640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).